Investigation by NMR Spectroscopy and Molecular Modeling of the Conformations of Some Modified Disaccharide Antigens for Shigella Dysenteriae Type 1 |
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| Authors: | Bruce Coxon Nese Sari Laurence A Mulard c Pavol Kovac Vince Pozsgay C P J Glaudemans |
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| Institution: | 1. Biotechnology Division, National Institute of Standards and Technology , Gaithersburg, Maryland, 20899, USA;2. Laboratory of Medicinal Chemistry, National Institute of Diabetes, and Digestive and Kidney Diseases, National Institutes of Health , Bethesda, Maryland, 20892, USA;3. Laboratory of Medicinal Chemistry, National Institute of Diabetes, and Digestive and Kidney Diseases, National Institutes of Health , Bethesda, Maryland, 20892, USA;4. Laboratory of Developmental and Molecular Immunity, National Institute of Child Health and Human Development, National Institutes of Health , Bethesda, Maryland, 20892, USA |
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| Abstract: | Abstract The O-polysaccharide of Shigella dysenteriae type 1 is made up of multiple repeats of the linear tetrasaccharide 3)-α-L-Rhap-(1→2)-α-D-Galp-(1→3)-α-D-GlcpNAc-(1→3)-α-L-Rhap-(1→, for which the antigenic determinant for a murine monoclonal IgM antibody is the disaccharide α-L-Rhap-(1→2)-α-D-Galp. This disaccharide and various analogs have been studied by 2D NOESY, ROESY, and TOCSY NMR spectroscopy, in conjunction with proton spin-lattice relaxation rate measurements, restrained molecular mechanics, and restrained molecular dynamics with simulated annealing. It has been found that replacement of any single hydroxyl group in the determinant by a hydrogen atom, or replacement of any single hydroxyl group in the Gal residue by a fluorine atom has little if any influence on the conformation of the resulting derivatives. |
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